N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide

C29H31FN4O2 — CID 16983136

About N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide (PubChem CID 16983136) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
• PubChem CID: 16983136
• Molecular Formula: C29H31FN4O2
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)c2ccccc2F)nc2ccccc21
• InChI: InChI=1S/C29H31FN4O2/c1-21(2)33(19-22-11-4-3-5-12-22)28(35)20-34-26-16-9-8-15-25(26)32-27(34)17-10-18-31-29(36)23-13-6-7-14-24(23)30/h3-9,11-16,21H,10,17-20H2,1-2H3,(H,31,36)
• InChIKey: XUNOALYPQRXBHM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

The IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide (CID 16983136) is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

The canonical SMILES for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide is CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)c2ccccc2F)nc2ccccc21.

What is the InChIKey of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

The InChIKey is XUNOALYPQRXBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-21(2)33(19-22-11-4-3-5-12-22)28(35)20-34-26-16-9-8-15-25(26)32-27(34)17-10-18-31-29(36)23-13-6-7-14-24(23)30/h3-9,11-16,21H,10,17-20H2,1-2H3,(H,31,36).

What are the key properties of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide has a molecular weight of 486.59 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide is sourced from PubChem (CID 16983136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).